[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid

C55H54N4O6 — CID 67075446

IUPAC[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)N(CC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C55H54N4O6/c1-4-64-53(65-5-2)38(3)58(36-40-22-19-21-39-23-20-34-56-51(39)40)52(61)49(59(54(62)63)37-48-46-32-17-15-30-44(46)45-31-16-18-33-47(45)48)35-50(60)57-55(41-24-9-6-10-25-41,42-26-11-7-12-27-42)43-28-13-8-14-29-43/h6-34,38,48-49,53H,4-5,35-37H2,1-3H3,(H,57,60)(H,62,63)/t38-,49-/m0/s1
InChIKeyXAFODFSBOPACRP-PDMWITDRSA-N
MW867.06 g/mol
LogP10.01
Rot. Bonds18

About [(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid

[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid (PubChem CID 67075446) has the molecular formula C55H54N4O6 and a molecular weight of 867.06 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid
PubChem CID67075446
Molecular FormulaC55H54N4O6
Molecular Weight867.06 g/mol
Exact Mass866.40
IUPAC Name[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)N(CC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C55H54N4O6/c1-4-64-53(65-5-2)38(3)58(36-40-22-19-21-39-23-20-34-56-51(39)40)52(61)49(59(54(62)63)37-48-46-32-17-15-30-44(46)45-31-16-18-33-47(45)48)35-50(60)57-55(41-24-9-6-10-25-41,42-26-11-7-12-27-42)43-28-13-8-14-29-43/h6-34,38,48-49,53H,4-5,35-37H2,1-3H3,(H,57,60)(H,62,63)/t38-,49-/m0/s1
InChIKeyXAFODFSBOPACRP-PDMWITDRSA-N
XLogP10.01
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.06
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid?
The IUPAC name of [(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid (CID 67075446) is [(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid.
What is the SMILES notation for [(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid?
The canonical SMILES for [(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid is CCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)N(CC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of [(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid?
The InChIKey is XAFODFSBOPACRP-PDMWITDRSA-N. The full InChI is InChI=1S/C55H54N4O6/c1-4-64-53(65-5-2)38(3)58(36-40-22-19-21-39-23-20-34-56-51(39)40)52(61)49(59(54(62)63)37-48-46-32-17-15-30-44(46)45-31-16-18-33-47(45)48)35-50(60)57-55(41-24-9-6-10-25-41,42-26-11-7-12-27-42)43-28-13-8-14-29-43/h6-34,38,48-49,53H,4-5,35-37H2,1-3H3,(H,57,60)(H,62,63)/t38-,49-/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid?
[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid has a molecular weight of 867.06 g/mol, XLogP of 10.01, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid is sourced from PubChem (CID 67075446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).